# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:53:13 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ncc2ccccc12
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LZ1  LZ1  '1H-indazole              '  ligand  15  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LZ1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LZ1  C1  C  CR56  0   0.424  26.6429  4.4365  64.2385
 LZ1  C2  C  CR56  0  -0.087  27.3060  5.6699  64.3698
 LZ1  C3  C  CR16  0  -0.301  26.8510  6.7841  63.6527
 LZ1  C4  C  CR16  0  -0.254  25.7559  6.6301  62.8340
 LZ1  C5  C  CR16  0  -0.251  25.1037  5.3856  62.7164
 LZ1  C6  C  CR16  0  -0.270  25.5291  4.2742  63.4080
 LZ1  N   N  NR15  0  -0.541  27.3090  3.5763  65.0453
 LZ1  C9  C  CR15  0  -0.105  28.3558  5.4013  65.2906
 LZ1  N2  N  N     0  -0.191  28.3337  4.1524  65.6752
 LZ1  H6  H  HCR6  0   0.242  25.0227  3.3236  63.3100
 LZ1  H   H  HNR5  0   0.385  27.1193  2.6030  65.2040
 LZ1  H3  H  HCR6  0   0.234  27.3467  7.7420  63.7415
 LZ1  H9  H  HCR5  0   0.239  29.1055  6.0778  65.6707
 LZ1  H4  H  HCR6  0   0.236  25.3840  7.4731  62.2677
 LZ1  H5  H  HCR6  0   0.240  24.2439  5.3052  62.0649

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LZ1  C1  C2  aromatic  1.406  0.020  1.406
 LZ1  C1  C6  aromatic  1.399  0.020  1.399
 LZ1  C1  N   aromatic  1.354  0.020  1.354
 LZ1  C2  C3  aromatic  1.401  0.020  1.401
 LZ1  C2  C9  aromatic  1.422  0.020  1.422
 LZ1  C3  C4  aromatic  1.376  0.020  1.376
 LZ1  C4  C5  aromatic  1.410  0.020  1.410
 LZ1  C5  C6  aromatic  1.376  0.020  1.376
 LZ1  N   N2  aromatic  1.334  0.020  1.334
 LZ1  C9  N2  aromatic  1.307  0.020  1.307
 LZ1  C6  H6  single    0.930  0.020  1.080
 LZ1  N   H   single    0.860  0.020  1.020
 LZ1  C3  H3  single    0.930  0.020  1.080
 LZ1  C9  H9  single    0.930  0.020  1.080
 LZ1  C4  H4  single    0.930  0.020  1.080
 LZ1  C5  H5  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LZ1  N   C1  C6  132.19  3.000
 LZ1  N   C1  C2  105.64  3.000
 LZ1  C6  C1  C2  122.18  3.000
 LZ1  C9  C2  C3  136.17  3.000
 LZ1  C9  C2  C1  104.05  3.000
 LZ1  C3  C2  C1  119.77  3.000
 LZ1  H3  C3  C4  120.83  3.000
 LZ1  H3  C3  C2  120.88  3.000
 LZ1  C4  C3  C2  118.30  3.000
 LZ1  H4  C4  C5  119.03  3.000
 LZ1  H4  C4  C3  119.87  3.000
 LZ1  C5  C4  C3  121.10  3.000
 LZ1  H5  C5  C6  119.22  3.000
 LZ1  H5  C5  C4  118.92  3.000
 LZ1  C6  C5  C4  121.86  3.000
 LZ1  H6  C6  C5  121.30  3.000
 LZ1  H6  C6  C1  121.91  3.000
 LZ1  C5  C6  C1  116.79  3.000
 LZ1  H   N   N2  119.28  3.000
 LZ1  H   N   C1  128.08  3.000
 LZ1  N2  N   C1  112.63  3.000
 LZ1  H9  C9  N2  120.48  3.000
 LZ1  H9  C9  C2  128.51  3.000
 LZ1  N2  C9  C2  111.01  3.000
 LZ1  C9  N2  N   106.66  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LZ1  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 LZ1  CONST_02  N2  C9  C2  C1    0.00  0.0  0
 LZ1  CONST_03  C4  C5  C6  C1    0.00  0.0  0
 LZ1  CONST_04  C9  N2  N   C1    0.00  0.0  0
 LZ1  CONST_05  C5  C6  C1  C2    0.00  0.0  0
 LZ1  CONST_06  N2  N   C1  C2    0.00  0.0  0
 LZ1  CONST_07  C5  C4  C3  C2    0.00  0.0  0
 LZ1  CONST_08  N   N2  C9  C2    0.00  0.0  0
 LZ1  CONST_09  C6  C1  C2  C3    0.00  0.0  0
 LZ1  CONST_10  N   C1  C2  C3  180.00  0.0  0
 LZ1  CONST_11  N2  C9  C2  C3  180.00  0.0  0
 LZ1  CONST_12  C6  C5  C4  C3    0.00  0.0  0
 LZ1  CONST_13  C9  C2  C3  C4  180.00  0.0  0
 LZ1  CONST_14  N   C1  C6  C5  180.00  0.0  0
 LZ1  CONST_15  C9  C2  C1  C6  180.00  0.0  0
 LZ1  CONST_16  N2  N   C1  C6  180.00  0.0  0
 LZ1  CONST_17  C9  C2  C1  N     0.00  0.0  0
 LZ1  CONST_18  H3  C3  C2  C1  180.00  0.0  0
 LZ1  CONST_19  H9  C9  C2  C1  180.00  0.0  0
 LZ1  CONST_20  H5  C5  C6  C1  180.00  0.0  0
 LZ1  CONST_21  H6  C6  C1  C2  180.00  0.0  0
 LZ1  CONST_22  H   N   C1  C2  180.00  0.0  0
 LZ1  CONST_23  H4  C4  C3  C2  180.00  0.0  0

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LZ1  plan-1  C1  0.020
 LZ1  plan-1  C2  0.020
 LZ1  plan-1  C3  0.020
 LZ1  plan-1  C4  0.020
 LZ1  plan-1  C5  0.020
 LZ1  plan-1  C6  0.020
 LZ1  plan-1  N   0.020
 LZ1  plan-1  C9  0.020
 LZ1  plan-1  N2  0.020
 LZ1  plan-1  H6  0.020
 LZ1  plan-1  H   0.020
 LZ1  plan-1  H3  0.020
 LZ1  plan-1  H9  0.020
 LZ1  plan-1  H4  0.020
 LZ1  plan-1  H5  0.020

